(3beta,20beta)-3-Hydroxy-16-oxooleana-11,13(18)-dien-29-oic acid
| Internal ID | e20f8721-83f4-4bbb-8f35-63b86495ddd5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C5CC(CCC5(C(=O)CC43C)C)(C)C(=O)O)C)C |
| SMILES (Isomeric) | C[C@@]1(CC[C@]2(C(=C3C=C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2=O)C)C)(C)C)O)C)C1)C)C(=O)O |
| InChI | InChI=1S/C30H44O4/c1-25(2)20-10-13-29(6)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)14-15-27(19,4)23(32)17-30(18,29)7/h8-9,20-22,31H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,26-,27-,28-,29+,30+/m0/s1 |
| InChI Key | MWMHEXUQPCAXBH-DTFGGKFNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.30 |
| (3beta,20beta)-3-Hydroxy-16-oxooleana-11,13(18)-dien-29-oic acid |
| 131559-55-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.98% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.86% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.44% | 94.75% |
| CHEMBL204 | P00734 | Thrombin | 87.87% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.58% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.52% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.47% | 82.69% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.39% | 92.97% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.60% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.89% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.81% | 93.03% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 82.31% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.87% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.46% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.42% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.39% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.16% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Glycyrrhiza yunnanensis |
| PubChem | 101586332 |
| LOTUS | LTS0060382 |
| wikiData | Q105173657 |